 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)C(O)CC1CCCCC12C |
| InChI: | InChI=1/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23-,24+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=108.921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.572 g/mol | logS: -6.21085 | SlogP: 3.1432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109137 | Sterimol/B1: 3.08404 | Sterimol/B2: 3.82888 | Sterimol/B3: 4.4808 | |||
| Sterimol/B4: 7.28708 | Sterimol/L: 16.0336 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.962 | Positive charged surface: 431.119 | Negative charged surface: 167.843 | Volume: 404.25 | |||
| Hydrophobic surface: 435.954 | Hydrophilic surface: 163.008 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
